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{
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{
"id": "mp-758909",
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"structure_string": "Li4 Fe4 P4 O16\n1.0\n6.296912 0.177641 0.052992\n2.927873 9.563860 -0.377428\n-1.068616 -0.693315 5.928452\nLi Fe P O\n4 4 4 16\ndirect\n0.231062 0.740211 0.000215 Li\n0.327836 0.012975 0.825310 Li\n0.672164 0.987025 0.174690 Li\n0.768938 0.259789 0.999785 Li\n0.231292 0.322222 0.626876 Fe\n0.238697 0.742222 0.501045 Fe\n0.761303 0.257778 0.498955 Fe\n0.768708 0.677778 0.373124 Fe\n0.322625 0.435939 0.191502 P\n0.185546 0.045537 0.304674 P\n0.814454 0.954463 0.695326 P\n0.677375 0.564061 0.808498 P\n0.245874 0.114378 0.556457 O\n0.185025 0.406786 0.356597 O\n0.259193 0.371321 0.947633 O\n0.073677 0.878617 0.759623 O\n0.332082 0.067637 0.146984 O\n0.268069 0.601110 0.211197 O\n0.218604 0.883808 0.295658 O\n0.418919 0.630146 0.745192 O\n0.581081 0.369854 0.254808 O\n0.781396 0.116192 0.704342 O\n0.731931 0.398890 0.788803 O\n0.667918 0.932363 0.853016 O\n0.926323 0.121383 0.240377 O\n0.740807 0.628679 0.052367 O\n0.814975 0.593214 0.643403 O\n0.754126 0.885622 0.443543 O\n",
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],
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"volume": 352.8023461519595,
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"formula_full": "Li4 Fe4 P4 O16",
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"spacegroup": 2
},
{
"id": "mp-1048077",
"created_at": "2022-09-04T14:44:31.305929Z",
"structure_string": "Ca4 W4 O8\n1.0\n1.655465 9.218806 0.000000\n-1.655465 9.218806 0.000000\n0.000000 4.029842 9.102613\nCa W O\n4 4 8\ndirect\n0.658171 0.658171 0.310475 Ca\n0.341829 0.341829 0.689525 Ca\n0.989289 0.989289 0.228476 Ca\n0.010711 0.010711 0.771524 Ca\n0.345288 0.345288 0.996323 W\n0.810507 0.810507 0.354507 W\n0.189493 0.189493 0.645493 W\n0.654712 0.654712 0.003677 W\n0.196105 0.196105 0.855993 O\n0.605894 0.605894 0.685290 O\n0.394106 0.394106 0.314710 O\n0.803895 0.803895 0.144007 O\n0.875366 0.875366 0.828104 O\n0.220777 0.220777 0.406307 O\n0.124634 0.124634 0.171896 O\n0.779223 0.779223 0.593693 O\n",
"nsites": 16,
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"elements": [
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"volume": 277.8374304133645,
"volume_molar": 10.457350714662413,
"formula_full": "Ca4 W4 O8",
"formula_reduced": "CaWO2",
"formula_anonymous": "ABC2",
"energy": -127.10240506,
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{
"id": "mp-1192828",
"created_at": "2022-09-04T14:44:31.441371Z",
"structure_string": "Ca6 Cd16 Pt8\n1.0\n0.000000 6.868658 6.868658\n6.868658 0.000000 6.868658\n6.868658 6.868658 0.000000\nCa Cd Pt\n6 16 8\ndirect\n0.788912 0.788912 0.211088 Ca\n0.211088 0.788912 0.211088 Ca\n0.788912 0.211088 0.211088 Ca\n0.211088 0.211088 0.788912 Ca\n0.788912 0.211088 0.788912 Ca\n0.211088 0.788912 0.788912 Ca\n0.619707 0.619707 0.140879 Cd\n0.619707 0.140879 0.619707 Cd\n0.140879 0.619707 0.619707 Cd\n0.619707 0.619707 0.619707 Cd\n0.380293 0.380293 0.859121 Cd\n0.380293 0.859121 0.380293 Cd\n0.859121 0.380293 0.380293 Cd\n0.380293 0.380293 0.380293 Cd\n0.835221 0.835221 0.494338 Cd\n0.835221 0.494338 0.835221 Cd\n0.494338 0.835221 0.835221 Cd\n0.835221 0.835221 0.835221 Cd\n0.164779 0.164779 0.505662 Cd\n0.164779 0.505662 0.164779 Cd\n0.505662 0.164779 0.164779 Cd\n0.164779 0.164779 0.164779 Cd\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Ca-Cd-Pt",
"density": 9.22298838770687,
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"volume": 648.1054507921023,
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"formula_full": "Ca6 Cd16 Pt8",
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"formula_anonymous": "A3B4C8",
"energy": -90.25619075,
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"updated_at": "2021-11-28T01:36:45.044000Z",
"spacegroup": 225
},
{
"id": "mp-1227205",
"created_at": "2022-09-04T14:44:31.137717Z",
"structure_string": "Ca8 Zn4 Si3 Ge5 O28\n1.0\n8.024181 0.000000 0.000000\n0.007817 9.207786 0.000000\n0.015812 3.828464 8.692520\nCa Zn Si Ge O\n8 4 3 5 28\ndirect\n0.068997 0.212331 0.701683 Ca\n0.432041 0.710508 0.203220 Ca\n0.933337 0.787380 0.299933 Ca\n0.566916 0.290701 0.796442 Ca\n0.783150 0.041992 0.528568 Ca\n0.716734 0.540037 0.030423 Ca\n0.216473 0.958602 0.470173 Ca\n0.282976 0.458186 0.970282 Ca\n0.596075 0.668379 0.613904 Zn\n0.905704 0.169351 0.116276 Zn\n0.404179 0.331469 0.386031 Zn\n0.098500 0.830242 0.885928 Zn\n0.270351 0.530214 0.578339 Si\n0.229943 0.030313 0.078093 Si\n0.729608 0.469740 0.421747 Si\n0.770576 0.967878 0.924848 Ge\n0.957424 0.629576 0.707450 Ge\n0.542305 0.129734 0.207379 Ge\n0.042684 0.370749 0.292784 Ge\n0.455025 0.869691 0.791206 Ge\n0.956408 0.812710 0.545233 O\n0.543146 0.313018 0.045697 O\n0.043837 0.187181 0.454037 O\n0.456666 0.687028 0.954409 O\n0.076849 0.489946 0.655564 O\n0.423602 0.989567 0.155536 O\n0.923445 0.509931 0.344954 O\n0.564200 0.015520 0.840273 O\n0.398081 0.532027 0.715006 O\n0.102018 0.031466 0.215344 O\n0.601604 0.467733 0.285305 O\n0.906302 0.969176 0.776166 O\n0.565728 0.867466 0.631340 O\n0.935044 0.368671 0.131840 O\n0.434695 0.131990 0.368696 O\n0.065263 0.631546 0.868664 O\n0.228016 0.195665 0.927096 O\n0.272161 0.695609 0.426925 O\n0.771220 0.788636 0.086023 O\n0.727850 0.304387 0.573002 O\n0.684208 0.637679 0.437133 O\n0.819025 0.151769 0.932834 O\n0.315712 0.362240 0.563089 O\n0.183596 0.862251 0.063078 O\n0.761030 0.544920 0.778175 O\n0.738668 0.044056 0.277836 O\n0.239051 0.455629 0.221722 O\n0.259574 0.955111 0.720314 O\n",
"nsites": 48,
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"elements": [
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"Zn",
"Si",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O-Si-Zn",
"density": 3.8206182898598398,
"density_atomic": 0.07473767875207968,
"volume": 642.2463314551943,
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"formula_full": "Ca8 Zn4 Si3 Ge5 O28",
"formula_reduced": "Ca8Zn4Si3Ge5O28",
"formula_anonymous": "A3B4C5D8E28",
"energy": -333.39629492,
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"updated_at": "2021-11-28T01:36:41.513000Z",
"spacegroup": 1
},
{
"id": "mp-1189209",
"created_at": "2022-09-04T14:44:31.149997Z",
"structure_string": "Ho8 Te12\n1.0\n0.000000 6.117316 13.099065\n4.338431 0.000000 13.099065\n4.338431 6.117316 0.000000\nHo Te\n8 12\ndirect\n0.332728 0.332728 0.167272 Ho\n0.167272 0.167272 0.332728 Ho\n0.917272 0.917272 0.082728 Ho\n0.082728 0.082728 0.917272 Ho\n0.999940 0.999940 0.500060 Ho\n0.500060 0.500060 0.999940 Ho\n0.250060 0.250060 0.749940 Ho\n0.749940 0.749940 0.250060 Ho\n0.997400 0.502600 0.502600 Te\n0.502600 0.997400 0.997400 Te\n0.252600 0.747400 0.747400 Te\n0.747400 0.252600 0.252600 Te\n0.665963 0.168166 0.833092 Te\n0.833092 0.332779 0.665963 Te\n0.332779 0.833092 0.168166 Te\n0.168166 0.665963 0.332779 Te\n0.584037 0.081834 0.416908 Te\n0.416908 0.917221 0.584037 Te\n0.917221 0.416908 0.081834 Te\n0.081834 0.584037 0.917221 Te\n",
"nsites": 20,
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"elements": [
"Ho",
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],
"chemical_system": "Ho-Te",
"density": 6.808131874793778,
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"volume": 695.2866693605309,
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"formula_full": "Ho8 Te12",
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"spacegroup": 70
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{
"id": "mp-974432",
"created_at": "2022-09-04T14:44:31.399128Z",
"structure_string": "Re3 Sn1\n1.0\n-1.971333 1.971333 4.179866\n1.971333 -1.971333 4.179866\n1.971333 1.971333 -4.179866\nRe Sn\n3 1\ndirect\n0.750000 0.250000 0.500000 Re\n0.250000 0.750000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Re3 Sn1",
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"spacegroup": 139
},
{
"id": "mp-1227070",
"created_at": "2022-09-04T14:44:31.430441Z",
"structure_string": "Ce2 B6 Rh9\n1.0\n-2.823813 -4.890987 0.001242\n-5.643255 -0.002523 0.000621\n0.000557 0.000965 -8.599626\nCe B Rh\n2 6 9\ndirect\n0.999515 0.000000 0.296719 Ce\n0.000234 0.000000 0.700962 Ce\n0.666541 0.666949 0.000058 B\n0.333490 0.333051 0.000058 B\n0.666581 0.666903 0.332959 B\n0.333484 0.333097 0.332959 B\n0.333577 0.333105 0.667703 B\n0.666682 0.666895 0.667703 B\n0.499741 0.000000 0.163519 Rh\n0.999751 0.500021 0.163590 Rh\n0.499772 0.499979 0.163590 Rh\n0.500088 0.000000 0.836662 Rh\n0.000191 0.499957 0.836573 Rh\n0.500148 0.500043 0.836573 Rh\n0.500034 0.000000 0.500122 Rh\n0.000046 0.499980 0.500125 Rh\n0.500026 0.500020 0.500125 Rh\n",
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"elements": [
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],
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"density": 8.895811874660849,
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"volume": 237.2977494140256,
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"formula_full": "Ce2 B6 Rh9",
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"formula_anonymous": "A2B6C9",
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"spacegroup": 191
},
{
"id": "mp-775195",
"created_at": "2022-09-04T14:44:31.441883Z",
"structure_string": "Li12 Mn11 Fe1 P12 O48\n1.0\n18.522105 0.000000 0.000000\n0.000000 4.787970 0.000000\n0.000000 0.005505 10.542683\nLi Mn Fe P O\n12 11 1 12 48\ndirect\n0.916666 0.000016 0.999992 Li\n0.250046 0.999970 0.999996 Li\n0.083334 0.000016 0.999992 Li\n0.749954 0.999970 0.999996 Li\n0.583079 0.000083 0.999477 Li\n0.416921 0.000083 0.999477 Li\n0.083315 0.499937 0.500000 Li\n0.250126 0.499881 0.500102 Li\n0.749874 0.499881 0.500102 Li\n0.916685 0.499937 0.500000 Li\n0.417052 0.500180 0.500281 Li\n0.582948 0.500180 0.500281 Li\n0.000000 0.972364 0.281272 Mn\n0.666502 0.972014 0.281373 Mn\n0.333498 0.972014 0.281373 Mn\n0.666281 0.528131 0.781344 Mn\n0.333719 0.528131 0.781344 Mn\n0.000000 0.528037 0.781309 Mn\n0.166715 0.472120 0.218741 Mn\n0.833285 0.472120 0.218741 Mn\n0.500000 0.472752 0.218678 Mn\n0.166799 0.027986 0.718761 Mn\n0.833201 0.027986 0.718761 Mn\n0.500000 0.030888 0.718634 Fe\n0.166695 0.909555 0.408079 P\n0.833305 0.909555 0.408079 P\n0.500000 0.910695 0.408951 P\n0.166688 0.590420 0.907946 P\n0.833312 0.590420 0.907946 P\n0.500000 0.591462 0.906075 P\n0.000000 0.409588 0.091975 P\n0.666635 0.409575 0.091982 P\n0.333365 0.409575 0.091982 P\n0.000000 0.090099 0.591968 P\n0.666087 0.088882 0.592364 P\n0.333913 0.088882 0.592364 P\n0.166664 0.787585 0.544935 O\n0.833336 0.787585 0.544935 O\n0.500000 0.790722 0.546267 O\n0.233581 0.776797 0.338769 O\n0.099823 0.776834 0.338694 O\n0.900177 0.776834 0.338694 O\n0.766419 0.776797 0.338769 O\n0.566780 0.776828 0.339504 O\n0.433220 0.776828 0.339504 O\n0.000000 0.769257 0.595830 O\n0.666773 0.768084 0.595856 O\n0.333227 0.768084 0.595856 O\n0.000000 0.730579 0.096062 O\n0.333337 0.730514 0.096037 O\n0.666663 0.730514 0.096037 O\n0.233582 0.723282 0.838733 O\n0.099829 0.723502 0.838716 O\n0.766418 0.723282 0.838733 O\n0.566790 0.726542 0.837323 O\n0.900171 0.723502 0.838716 O\n0.433210 0.726542 0.837323 O\n0.166625 0.712359 0.044923 O\n0.833375 0.712359 0.044923 O\n0.500000 0.710918 0.043644 O\n0.000000 0.287666 0.955208 O\n0.666617 0.287831 0.955117 O\n0.333383 0.287831 0.955117 O\n0.066890 0.276648 0.161304 O\n0.933110 0.276648 0.161304 O\n0.733536 0.276572 0.161263 O\n0.400212 0.276637 0.161361 O\n0.266464 0.276572 0.161263 O\n0.599788 0.276637 0.161361 O\n0.166658 0.269530 0.903991 O\n0.833342 0.269530 0.903991 O\n0.500000 0.270056 0.902272 O\n0.166685 0.230568 0.404019 O\n0.500000 0.231547 0.403797 O\n0.833315 0.230568 0.404019 O\n0.066897 0.223064 0.661085 O\n0.933103 0.223064 0.661085 O\n0.732742 0.223290 0.661672 O\n0.267258 0.223290 0.661672 O\n0.401400 0.217817 0.662099 O\n0.598600 0.217817 0.662099 O\n0.000000 0.212154 0.454937 O\n0.666176 0.212578 0.455723 O\n0.333824 0.212578 0.455723 O\n",
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"elements": [
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],
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"density": 3.3445084731652064,
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"volume": 934.9597408784941,
"volume_molar": 6.702927576789783,
"formula_full": "Li12 Mn11 Fe1 P12 O48",
"formula_reduced": "Li12Mn11Fe(PO4)12",
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"energy": -654.89217035,
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"spacegroup": 6
},
{
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{
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{
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